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B5Eu2Os3_5

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB5Eu2Os3
Crystal Systemmonoclinic
Input SG5
Solved SG5
R20.9987
Chi20.0233
Rwp/Wr3.4385
Statusaccepted
Valid Structures172
Candidates30
Total Time1h 32m 58.2s
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Search Details

Phase 1 SGs28
Phase 2 Pairs9
Refined Structures110
Refine Failures9
Reached maximum structure limit and Stop further generation.
Log Preview

ID 98-64: * 20  12   12 C2/m          10.64 4i 4i 2a 4i 4i 2b ,  vol=289.8 Å³ 0.765, -8.867, 0.046, 0.079 84.750,  0.240, 14.185, -36.4, 6.9s
ID 99-65: * 20  12   12 C2/m          10.64 4i 4i 2a 4i 4i 2b ,  vol=289.8 Å³ 0.854, -7.727, 0.005, 0.382 54.715,  0.683,  5.912, -22.0, 29.9s
  Refinement failed; continuing search without refined metrics.
ID 100-66: * 20  12   12 C2/m          10.64 4i 4i 2a 4i 4i 2b ,  vol=289.8 Å³ 0.829, -8.685, 0.043, 0.067 [refine-failed]
ID 101-69: * 20  12   12 C2/m          10.64 4i 4i 2a 4i 4i 2b ,  vol=289.8 Å³ 0.741, -8.628, 0.050, 0.076 91.453,  0.116, 16.517, -39.7, 13.4s
ID 102-70: * 20  12   12 C2/m          10.64 4i 4i 2a 4i 4i 2b ,  vol=289.8 Å³ 0.900, -8.635, 0.024, 0.165 51.725,  0.717,  5.284, -20.7, 4.2s
ID 103-72: * 20  12   12 C2/m          10.64 4i 4i 2a 4i 4i 2b ,  vol=289.8 Å³ 0.806, -8.793, 0.069, 0.088 76.053,  0.388, 11.423, -32.1, 2.0s
Metrics: Wr=65.4844, R2=0.5465, Chi2=8.4687, score=-27.0677, accepted=False, E=-9.0451, dE=0.0488

[Pair 2/9] vol=289.8 Å³, spg=5, dims=  10.747     4.075     8.081    54.980: 2 WP choices.
WP #1: spg=5, count=1, dof=14, n_wps=6, wyckoff=[['4c', '4c', '2a'], ['4c'], ['4c', '2b']]
ID 104-1: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.809, -8.957, 0.028, 0.089 90.532,  0.133, 16.186, -39.3, 2.9s
ID 105-2: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.906, -7.933, 0.113, 0.328 12.178,  0.984,  0.293, -3.5, 9.9s
ID 106-4: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.928, -7.817, 0.064, 0.318 54.683,  0.684,  5.905, -22.0, 35.9s
ID 107-6: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.876, -8.888, 0.026, 0.097 71.788,  0.455, 10.178, -30.1, 28.1s
  Refinement failed; continuing search without refined metrics.
ID 108-7: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.954, -8.721, 0.058, 0.059 [refine-failed]
ID 109-9: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.809, -9.102, 0.019, 0.077 91.008,  0.124, 16.357, -39.5, 12.2s [best-energy-ok]
ID 110-10: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.867, -8.889, 0.033, 0.086 72.845,  0.439, 10.479, -30.6, 57.7s
  Refinement failed; continuing search without refined metrics.
ID 111-11: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.819, -8.771, 0.056, 0.094 [refine-failed]
ID 112-12: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.805, -8.957, 0.027, 0.078 90.940,  0.125, 16.332, -39.5, 10.6s
ID 113-14: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.868, -8.832, 0.013, 0.130 77.312,  0.368, 11.804, -32.7, 3.2s
ID 114-15: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.654, -6.762, 0.036, 0.099
ID 115-16: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.908, -8.581, 0.033, 0.075 66.024,  0.539,  8.609, -27.3, 12.9s
  Refinement failed; continuing search without refined metrics.
ID 116-17: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.819, -8.793, 0.066, 0.065 [refine-failed]
ID 117-18: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.911, -8.587, 0.005, 0.094 37.863,  0.848,  2.831, -14.4, 23.7s
ID 118-19: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.910, -8.594, 0.052, 0.074 37.019,  0.855,  2.706, -14.1, 30.5s
ID 119-21: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.990, -9.168, 0.001, 0.062  3.468,  0.999,  0.024, 0.1, 5.8s [best-energy-ok]
ID 120-22: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.885, -8.725, 0.014, 0.079 76.996,  0.373, 11.708, -32.6, 3.1s
ID 121-24: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.835, -8.751, 0.002, 0.084 65.344,  0.548,  8.432, -27.0, 5.5s
ID 122-25: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.842, -8.699, 0.024, 0.082 69.160,  0.494,  9.446, -28.8, 5.8s
ID 123-26: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.793, -8.675, 0.006, 0.405 90.118,  0.141, 16.038, -39.0, 5.9s
ID 124-27: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.795, -8.825, 0.030, 0.075 88.711,  0.168, 15.541, -38.3, 4.1s
ID 125-28: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.837, -8.807, 0.064, 0.054 82.218,  0.285, 13.350, -35.1, 11.6s
ID 126-29: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.990, -9.168, 0.002, 0.069  3.439,  0.999,  0.023, 0.1, 5.4s [best-energy-ok]
ID 127-30: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.818, -8.784, 0.011, 0.074 70.812,  0.470,  9.903, -29.6, 44.9s
  Refinement failed; continuing search without refined metrics.
ID 128-35: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.928, -8.981, 0.045, 0.131 [refine-failed]
ID 129-36: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.692, -8.548, 0.024, 0.075
ID 130-37: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.765, -8.762, 0.037, 0.072 84.153,  0.251, 13.986, -36.1, 13.7s
ID 131-38: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.810, -8.747, 0.028, 0.084 70.153,  0.480,  9.719, -29.3, 5.6s
ID 132-40: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.927, -8.874, 0.026, 0.056 10.531,  0.988,  0.219, -2.8, 28.9s
ID 133-41: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.787, -8.885, 0.009, 0.069 90.088,  0.142, 16.028, -39.0, 5.5s
ID 134-42: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.805, -9.102, 0.019, 0.092 90.785,  0.128, 16.277, -39.4, 3.5s
ID 135-45: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.922, -8.899, 0.054, 0.079 52.444,  0.709,  5.432, -21.0, 48.0s
ID 136-46: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.849, -8.830, 0.029, 0.075 73.691,  0.426, 10.724, -31.0, 3.9s
ID 137-49: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.820, -8.977, 0.027, 0.080 80.087,  0.322, 12.667, -34.1, 7.1s
ID 138-50: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.709, -6.737, 0.064, 0.143
ID 139-51: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.549, -6.058, 0.043, 0.072
ID 140-52: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.568, -7.042, 0.051, 0.084
  Refinement failed; continuing search without refined metrics.
ID 141-53: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.818, -8.793, 0.067, 0.068 [refine-failed]
ID 142-55: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.803, -7.028, 0.030, 0.075 82.405,  0.282, 13.411, -35.2, 10.9s
ID 143-57: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.877, -8.887, 0.025, 0.075 71.823,  0.454, 10.187, -30.1, 37.3s
ID 144-60: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.683, -8.739, 0.010, 0.082
ID 145-61: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.800, -8.976, 0.027, 0.086 81.835,  0.292, 13.226, -34.9, 3.8s
ID 146-62: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.784, -8.841, 0.004, 0.058 91.261,  0.119, 16.448, -39.6, 3.0s
ID 147-63: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.805, -8.957, 0.029, 0.088 80.577,  0.313, 12.822, -34.3, 5.3s
ID 148-64: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.797, -8.978, 0.023, 0.068 80.657,  0.312, 12.848, -34.4, 3.7s
ID 149-66: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.538, -6.247, 0.081, 0.091
ID 150-68: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.481, -7.406, 0.045, 0.084
ID 151-69: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.788, -8.824, 0.025, 0.061 89.458,  0.154, 15.804, -38.7, 3.9s
ID 152-70: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.859, -7.898, 0.035, 0.065 83.697,  0.259, 13.834, -35.9, 5.1s
ID 153-71: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.668, -7.760, 0.059, 0.063
ID 154-72: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.990, -9.167, 0.004, 0.075  3.439,  0.999,  0.023, 0.1, 5.6s [best-energy-ok]
ID 155-73: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.796, -7.676, 0.083, 0.083 86.017,  0.218, 14.612, -37.0, 3.8s
ID 156-75: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.805, -9.101, 0.019, 0.087 83.980,  0.254, 13.928, -36.0, 9.6s
ID 157-76: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.963, -8.862, 0.008, 0.094 16.975,  0.970,  0.569, -5.4, 9.0s
ID 158-77: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.704, -6.680, 0.001, 0.138
ID 159-78: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.990, -9.167, 0.000, 0.071  3.468,  0.999,  0.024, 0.1, 6.2s
ID 160-80: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.911, -8.762, 0.122, 0.083 51.698,  0.717,  5.278, -20.7, 5.0s
ID 161-81: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.692, -8.503, 0.042, 0.100
ID 162-82: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.880, -8.831, 0.023, 0.076 65.961,  0.540,  8.592, -27.3, 6.0s
ID 163-83: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.871, -7.791, 0.032, 0.090 83.675,  0.260, 13.827, -35.8, 3.5s
ID 164-84: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.755, -8.691, 0.084, 0.092 77.987,  0.357, 12.011, -33.1, 33.9s
ID 165-86: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.863, -8.831, 0.027, 0.053 70.053,  0.481,  9.692, -29.2, 6.7s
ID 166-88: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.861, -8.877, 0.006, 0.054 90.029,  0.143, 16.007, -39.0, 3.0s
ID 167-90: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.776, -8.852, 0.034, 0.093 90.967,  0.125, 16.342, -39.5, 3.9s
ID 168-91: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.990, -9.167, 0.003, 0.091  3.439,  0.999,  0.023, 0.1, 6.3s [best-energy-ok]
ID 169-92: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.768, -8.734, 0.017, 0.090 86.326,  0.212, 14.717, -37.2, 18.2s
ID 170-94: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.850, -7.747, 0.065, 0.067 84.901,  0.238, 14.235, -36.5, 2.6s
ID 171-95: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.728, -7.705, 0.077, 0.077
ID 172-96: * 20  18    5 C2            10.64 4c 4c 2a 4c 4c 2b ,  vol=289.8 Å³ 0.910, -8.785, 0.003, 0.086 49.977,  0.736,  4.933, -19.9, 9.6s
Metrics: Wr=3.4385, R2=0.9987, Chi2=0.0233, score=0.1180, accepted=True, E=-9.1674, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.4385, R2=0.9987, Chi2=0.0233
Best structure saved to 0518/cifs/Match_B5Eu2Os3_5.cif
Accepted solution: spg=5, Wr=3.4385, R2=0.9987, Chi2=0.0233, score=0.1180, E=-9.1674, dE=0.0002, 
Good fit found early: spg=5, R2=0.9987, Chi2=0.0233, dE_global=0.0002. Stopping search after pair 2/9 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 48.7s
  2) Structure inference: 1h 23m 09.5s
  Total: 1h 32m 58.2s
Best solution: spg=5, Wr=3.4385, R2=0.9987, Chi2=0.0233, score=0.1180, E=-9.1674, dE=0.0002, 
Return best result in spg=5.
Best inferred-SG score observed: 0.1180